N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C22H22N4O2S — CID 7192094

IUPACN-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCc1ccccc1NC(=O)CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2
InChIInChI=1S/C22H22N4O2S/c1-15-6-2-3-9-18(15)24-20(27)14-29-21-17-8-4-10-19(17)26(22(28)25-21)13-16-7-5-11-23-12-16/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3,(H,24,27)
InChIKeyPYVNPYAFBMTXQS-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.21
Rot. Bonds6

About N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 7192094) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID7192094
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCc1ccccc1NC(=O)CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2
InChIInChI=1S/C22H22N4O2S/c1-15-6-2-3-9-18(15)24-20(27)14-29-21-17-8-4-10-19(17)26(22(28)25-21)13-16-7-5-11-23-12-16/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3,(H,24,27)
InChIKeyPYVNPYAFBMTXQS-UHFFFAOYSA-N
XLogP3.21
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 7192094) is N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is Cc1ccccc1NC(=O)CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2.
What is the InChIKey of N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is PYVNPYAFBMTXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-6-2-3-9-18(15)24-20(27)14-29-21-17-8-4-10-19(17)26(22(28)25-21)13-16-7-5-11-23-12-16/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3,(H,24,27).
What are the key properties of N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 406.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 7192094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).